Chemical Components in the PDB

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CIE : Summary

Code

CIE

One-letter code

X

Molecule name

2-[[[[(4-CHLORO-6-METHOXY-2-PYRIMIDINYL)AMINO]CARBONYL]AMINO]SULFONYL]BENZOIC ACID ETHYL ESTER

Synonyms

CHLORIMURON ETHYL

Systematic names

ProgramVersionName
ACDLabs 10.04 ethyl 2-{[(4-chloro-6-methoxypyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate
OpenEye OEToolkits 1.5.0 ethyl 2-[(4-chloro-6-methoxy-pyrimidin-2-yl)carbamoylsulfamoyl]benzoate

Formula

C15 H15 Cl N4 O6 S

Formal charge

0

Molecular weight

414.821 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc1nc(OC)cc(Cl)n1)NS(=O)(=O)c2ccccc2C(=O)OCC
SMILES CACTVS 3.341 CCOC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(Cl)cc(OC)n2
SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)Cl)OC
Canonical SMILES CACTVS 3.341 CCOC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(Cl)cc(OC)n2
Canonical SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)Cl)OC

IUPAC InChI

InChI=1S/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)

IUPAC InChI key

NSWAMPCUPHPTTC-UHFFFAOYSA-N
CIE

wwPDB Information

Atom count

42 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-11-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned